2-hydroxyethyl-[(2Z,4E,6E)-7-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-6-methylhepta-2,4,6-trienylidene]azanium

C36H46N4O2S2+2 — CID 143546751

IUPAC2-hydroxyethyl-[(2Z,4E,6E)-7-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-6-methylhepta-2,4,6-trienylidene]azanium
SMILESCC(/C=C/C=C\C=[NH+]\CCO)=C\c1ccc(NCCSSCCNc2ccc(/C=C(\C)c3cccc[n+]3CCO)cc2)cc1
InChIInChI=1S/C36H44N4O2S2/c1-30(8-4-3-6-18-37-19-24-41)28-32-10-14-34(15-11-32)38-20-26-43-44-27-21-39-35-16-12-33(13-17-35)29-31(2)36-9-5-7-22-40(36)23-25-42/h3-18,22,28-29,41-42H,19-21,23-27H2,1-2H3,(H,37,38)/p+2
InChIKeyGYUQPQZVXQJPNV-UHFFFAOYSA-P
MW630.92 g/mol
LogP5.09
Rot. Bonds19

About 2-hydroxyethyl-[(2Z,4E,6E)-7-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-6-methylhepta-2,4,6-trienylidene]azanium

2-hydroxyethyl-[(2Z,4E,6E)-7-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-6-methylhepta-2,4,6-trienylidene]azanium (PubChem CID 143546751) has the molecular formula C36H46N4O2S2+2 and a molecular weight of 630.92 g/mol. Its IUPAC name is 2-hydroxyethyl-[(2Z,4E,6E)-7-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-6-methylhepta-2,4,6-trienylidene]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-[(2Z,4E,6E)-7-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-6-methylhepta-2,4,6-trienylidene]azanium
PubChem CID143546751
Molecular FormulaC36H46N4O2S2+2
Molecular Weight630.92 g/mol
Exact Mass630.31
IUPAC Name2-hydroxyethyl-[(2Z,4E,6E)-7-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-6-methylhepta-2,4,6-trienylidene]azanium
SMILESCC(/C=C/C=C\C=[NH+]\CCO)=C\c1ccc(NCCSSCCNc2ccc(/C=C(\C)c3cccc[n+]3CCO)cc2)cc1
InChIInChI=1S/C36H44N4O2S2/c1-30(8-4-3-6-18-37-19-24-41)28-32-10-14-34(15-11-32)38-20-26-43-44-27-21-39-35-16-12-33(13-17-35)29-31(2)36-9-5-7-22-40(36)23-25-42/h3-18,22,28-29,41-42H,19-21,23-27H2,1-2H3,(H,37,38)/p+2
InChIKeyGYUQPQZVXQJPNV-UHFFFAOYSA-P
XLogP5.09
TPSA82.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.92
LogP ≤ 55.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl-[(2Z,4E,6E)-7-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-6-methylhepta-2,4,6-trienylidene]azanium with MolForge

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Related Compounds

2-[2-[(E)-1-[4-[ethyl-[2-[2-[N-ethyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethyl]amino]cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanol
CID 140586797
2-[[(2E,4E)-3-ethyl-5-[4-[2-[2-[4-[2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-4-methylpenta-2,4-dienylidene]amino]ethanol
CID 123351520
4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
CID 76595629
4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline;4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline;4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline;2-[2-[(E)-2-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol;2-[4-[(E)-2-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol;2-[2-[(E)-1-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]-N-methylanilino]ethyldisulfanyl]ethyl-methylamino]phenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanol;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
CID 158761060
N-[2-(2-anilinoethyldisulfanyl)ethyl]aniline
CID 25130926
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[3-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]propyldisulfanyl]ethyl]aniline
CID 157334951
4-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[(E)-2-[1-[4-[2-[2-[4-[2-[(E)-2-[4-[carboxylatomethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]acetate
CID 157082799
4,4,5,5-tetramethyl-2-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane
CID 177432813
4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline
CID 155451560
4-[(E)-2-(1-benzyl-2-methylpyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(1-benzyl-5-methyl-1H-pyrrol-1-ium-3-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
CID 143546597
bromomethane;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol;[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-(2-sulfanylethyl)azanium;ethane
CID 143546824
2-anilino-N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 129431732

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[(2Z,4E,6E)-7-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-6-methylhepta-2,4,6-trienylidene]azanium?
The IUPAC name of 2-hydroxyethyl-[(2Z,4E,6E)-7-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-6-methylhepta-2,4,6-trienylidene]azanium (CID 143546751) is 2-hydroxyethyl-[(2Z,4E,6E)-7-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-6-methylhepta-2,4,6-trienylidene]azanium.
What is the SMILES notation for 2-hydroxyethyl-[(2Z,4E,6E)-7-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-6-methylhepta-2,4,6-trienylidene]azanium?
The canonical SMILES for 2-hydroxyethyl-[(2Z,4E,6E)-7-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-6-methylhepta-2,4,6-trienylidene]azanium is CC(/C=C/C=C\C=[NH+]\CCO)=C\c1ccc(NCCSSCCNc2ccc(/C=C(\C)c3cccc[n+]3CCO)cc2)cc1.
What is the InChIKey of 2-hydroxyethyl-[(2Z,4E,6E)-7-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-6-methylhepta-2,4,6-trienylidene]azanium?
The InChIKey is GYUQPQZVXQJPNV-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H44N4O2S2/c1-30(8-4-3-6-18-37-19-24-41)28-32-10-14-34(15-11-32)38-20-26-43-44-27-21-39-35-16-12-33(13-17-35)29-31(2)36-9-5-7-22-40(36)23-25-42/h3-18,22,28-29,41-42H,19-21,23-27H2,1-2H3,(H,37,38)/p+2.
What are the key properties of 2-hydroxyethyl-[(2Z,4E,6E)-7-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-6-methylhepta-2,4,6-trienylidene]azanium?
2-hydroxyethyl-[(2Z,4E,6E)-7-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-6-methylhepta-2,4,6-trienylidene]azanium has a molecular weight of 630.92 g/mol, XLogP of 5.09, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[(2Z,4E,6E)-7-[4-[2-[2-[4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-2-yl]prop-1-enyl]anilino]ethyldisulfanyl]ethylamino]phenyl]-6-methylhepta-2,4,6-trienylidene]azanium is sourced from PubChem (CID 143546751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).